F3G
  Mrv0541 02241213372D          

 34 34  0  0  0  0            999 V2000
   -2.2042   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3682    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.0131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5116   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07744

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)C(=O)N[C@@]([H])(CC(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=CYBAOBDVBPVSDJ-OWQGQXMQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27752272495079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
435.200550297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0861703809999992

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
435.4709

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.14559474529546

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9854844463761343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9920623423111823

> <JCHEM_POLAR_SURFACE_AREA>
150.89999999999998

> <JCHEM_REFRACTIVITY>
109.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-PROPIONYLAMINO]-4-OXO-PENTANOIC ACID

$$$$